ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate

C17H17ClFNO2 — CID 88950593

IUPACethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)nc2)[C@H]1C1CC=CC=C1F
InChIInChI=1S/C17H17ClFNO2/c1-2-22-17(21)16-14(10-7-8-13(18)20-9-10)15(16)11-5-3-4-6-12(11)19/h3-4,6-9,11,14-16H,2,5H2,1H3/t11?,14-,15-,16+/m1/s1
InChIKeyKLRNEVBYRKSZDK-ABPYZFRZSA-N
MW321.78 g/mol
LogP4.06
Rot. Bonds4

About ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate

ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate (PubChem CID 88950593) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate
PubChem CID88950593
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Nameethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)nc2)[C@H]1C1CC=CC=C1F
InChIInChI=1S/C17H17ClFNO2/c1-2-22-17(21)16-14(10-7-8-13(18)20-9-10)15(16)11-5-3-4-6-12(11)19/h3-4,6-9,11,14-16H,2,5H2,1H3/t11?,14-,15-,16+/m1/s1
InChIKeyKLRNEVBYRKSZDK-ABPYZFRZSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate (CID 88950593) is ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(Cl)nc2)[C@H]1C1CC=CC=C1F.
What is the InChIKey of ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate?
The InChIKey is KLRNEVBYRKSZDK-ABPYZFRZSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-2-22-17(21)16-14(10-7-8-13(18)20-9-10)15(16)11-5-3-4-6-12(11)19/h3-4,6-9,11,14-16H,2,5H2,1H3/t11?,14-,15-,16+/m1/s1.
What are the key properties of ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate has a molecular weight of 321.78 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 88950593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).